============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TRP 2 1.040 -6.137 10.647 -9.498 -99.200 -91.000 TRP6 2 1.020 -7.908 9.800 -10.794 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jdkA15 ILE 2 H 0.31 0.13 -0.06 -0.55 8.25 8.09 1jdkA15 ILE 2 HA 0.00 -0.07 0.15 -0.75 4.18 3.51 1jdkA15 ILE 2 HB 0.05 -0.01 0.04 -0.04 1.89 1.92 1jdkA15 ILE 2 HG12 0.01 -0.01 -0.04 -0.04 1.49 1.41 1jdkA15 ILE 2 HG13 -0.01 0.00 -0.17 -0.04 1.21 1.00 1jdkA15 ILE 2 HG23 0.07 -0.01 0.06 -0.04 0.93 1.01 1jdkA15 ILE 2 HD13 -0.06 -0.00 -0.03 -0.04 0.88 0.75 1jdkA15 TRP 3 H -0.16 0.19 -0.04 -0.55 7.97 7.41 1jdkA15 TRP 3 HA 0.00 0.10 0.59 -0.75 4.62 4.55 1jdkA15 TRP 3 HB2 0.00 0.02 0.03 -0.04 3.23 3.23 1jdkA15 TRP 3 HB3 0.00 0.01 -0.13 -0.04 3.23 3.06 1jdkA15 TRP 3 HD1 0.00 0.02 0.02 -0.04 7.22 7.23 1jdkA15 TRP 3 HE1 0.00 0.01 0.03 -0.04 10.20 10.19 1jdkA15 TRP 3 HE3 0.00 -0.10 -0.16 -0.04 7.59 7.29 1jdkA15 TRP 3 HZ2 0.00 0.01 0.01 -0.04 7.44 7.42 1jdkA15 TRP 3 HZ3 0.00 0.02 -0.02 -0.04 7.13 7.09 1jdkA15 TRP 3 HH2 0.00 0.01 -0.00 -0.04 7.19 7.16 1jdkA15 GLY 4 H 0.05 0.37 -0.11 -0.55 8.43 8.20 1jdkA15 GLY 4 HA2 -0.03 0.09 0.53 -0.51 4.01 4.09 1jdkA15 GLY 4 HA3 -0.10 0.00 0.34 -0.51 4.01 3.74 1jdkA15 GLU 5 H -0.03 0.12 -0.04 -0.55 8.60 8.10 1jdkA15 GLU 5 HA 0.01 0.27 0.45 -0.75 4.29 4.26 1jdkA15 GLU 5 HB2 -0.01 0.04 -0.12 -0.04 2.09 1.96 1jdkA15 GLU 5 HB3 -0.01 -0.06 0.10 -0.04 1.99 1.98 1jdkA15 GLU 5 HG2 0.00 0.10 0.07 -0.04 2.34 2.47 1jdkA15 GLU 5 HG3 -0.00 -0.05 -0.00 -0.04 2.34 2.24 1jdkA15 SER 6 H 0.02 0.17 -0.25 -0.55 8.46 7.85 1jdkA15 SER 6 HA 0.00 0.12 0.38 -0.75 4.49 4.24 1jdkA15 SER 6 HB2 0.01 -0.10 0.06 -0.04 3.95 3.88 1jdkA15 SER 6 HB3 0.00 0.04 -0.15 -0.04 3.93 3.78 1jdkA15 GLY 7 H 0.01 0.07 -0.04 -0.55 8.43 7.92 1jdkA15 GLY 7 HA2 0.01 -0.03 0.34 -0.51 4.01 3.82 1jdkA15 GLY 7 HA3 0.02 0.28 0.71 -0.51 4.01 4.51 1jdkA15 LYS 8 H 0.01 0.11 0.09 -0.55 8.42 8.07 1jdkA15 LYS 8 HA 0.00 0.11 0.31 -0.75 4.32 3.99 1jdkA15 LYS 8 HB2 0.01 0.00 0.13 -0.04 1.87 1.97 1jdkA15 LYS 8 HB3 0.01 -0.07 0.13 -0.04 1.79 1.82 1jdkA15 LYS 8 HG2 0.00 0.04 -0.14 -0.04 1.46 1.33 1jdkA15 LYS 8 HG3 0.00 0.03 0.02 -0.04 1.46 1.47 1jdkA15 LYS 8 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 1jdkA15 LYS 8 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 1jdkA15 LYS 8 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 1jdkA15 LYS 8 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1jdkA15 LEU 9 H 0.01 -0.00 -0.06 -0.55 8.37 7.77 1jdkA15 LEU 9 HA 0.00 0.16 0.59 -0.75 4.35 4.35 1jdkA15 LEU 9 HB2 0.01 -0.07 0.10 -0.04 1.64 1.63 1jdkA15 LEU 9 HB3 0.00 0.05 0.02 -0.04 1.64 1.68 1jdkA15 LEU 9 HG 0.01 -0.07 0.05 -0.04 1.64 1.58 1jdkA15 LEU 9 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1jdkA15 LEU 9 HD23 0.00 0.02 -0.05 -0.04 0.89 0.82 1jdkA15 ILE 10 H 0.01 -0.01 -0.08 -0.55 8.25 7.62 1jdkA15 ILE 10 HA 0.01 0.27 0.60 -0.75 4.18 4.30 1jdkA15 ILE 10 HB 0.01 0.02 0.01 -0.04 1.89 1.88 1jdkA15 ILE 10 HG12 0.01 0.04 0.00 -0.04 1.49 1.50 1jdkA15 ILE 10 HG13 0.01 -0.05 0.03 -0.04 1.21 1.16 1jdkA15 ILE 10 HG23 0.01 0.02 -0.08 -0.04 0.93 0.83 1jdkA15 ILE 10 HD13 0.01 -0.01 0.04 -0.04 0.88 0.88 1jdkA15 THR 12 H 0.02 0.13 0.03 -0.55 8.28 7.92 1jdkA15 THR 12 HA 0.02 -0.00 0.31 -0.75 4.39 3.96 1jdkA15 THR 12 HB 0.02 -0.12 -0.06 -0.04 4.32 4.13 1jdkA15 THR 12 HG23 0.02 0.00 -0.06 -0.04 1.22 1.15 1jdkA15 THR 13 H 0.04 0.03 0.15 -0.55 8.28 7.95 1jdkA15 THR 13 HA 0.06 0.22 0.48 -0.75 4.39 4.39 1jdkA15 THR 13 HB 0.15 -0.06 -0.00 -0.04 4.32 4.37 1jdkA15 THR 13 HG23 0.08 0.06 -0.13 -0.04 1.22 1.19 1jdkA15 ALA 14 H 0.06 0.05 0.11 -0.55 8.40 8.07 1jdkA15 ALA 14 HA 0.08 0.32 0.58 -0.75 4.34 4.56 1jdkA15 ALA 14 HB3 0.07 0.01 0.08 -0.04 1.41 1.53